Dear:
I have recently been using MOF materials for methane adsorption, and have attempted to import VTK files generated by RASPA2.0.4 into the IRASPA software. I am only able to generate MOF structure diagrams, but not the methane diagrams. I imported using 'DensityProfile_methane' and 'COMDensityProfile_methane' from the VTK folder, and received the error 'Import failed, Cannot read VTK header (line: 910 file: iraspagui/mainwindow.cpp)'. Importing 'Framework_final.pdb' from the Movies folder does display the molecular structure, which confuses me. How can I produce a methane adsorption density map? I can do it with VisIt.
SimulationType MonteCarlo
NumberOfCycles 30000
NumberOfInitializationCycles 5000
PrintEvery 1000
ContinueAfterCrash no
#WriteBinaryRestartFileEvery 1000
ChargeMethod Ewald
EwaldPrecision 1e-6
Ensemble NVT
TimeStep 0.0005
Forcefield GenericMOFs
CutOffVDW 12
RemoveAtomNumberCodeFromLabel yes
Movies yes
WriteMoviesEvery 1000
RemoveAtomNumberCodeFromLabel yes
UseChargesFromCIFFile yes
Framework 0
FrameworkName HKUST-1
UnitCells 2 2 2
HeliumVoidFraction 0.39778
ExternalTemperature 298.15
ExternalPressure 1.0e+06
ComputeDensityProfile3DVTKGrid yes
WriteDensityProfile3DVTKGridEvery 1000
DensityProfile3DVTKGridPoints 150 150 150
AverageDensityOverUnitCellsVTK yes
DensityAveragingTypeVTK FullBox
Component 0 MoleculeName methane
MoleculeDefinition TraPPE
IdealGasRosenbluthWeight 1.0
TranslationProbability 1.0
RotationProbability 1.0
ReinsertionProbability 1.0
##CBMCProbability 1.0
SwapProbability 1.0
CreateNumberOfMolecules 0
I have recently been using MOF materials for methane adsorption, and have attempted to import VTK files generated by RASPA2.0.4 into the IRASPA software. I am only able to generate MOF structure diagrams, but not the methane diagrams. I imported using 'DensityProfile_methane' and 'COMDensityProfile_methane' from the VTK folder, and received the error 'Import failed, Cannot read VTK header (line: 910 file: iraspagui/mainwindow.cpp)'. Importing 'Framework_final.pdb' from the Movies folder does display the molecular structure, which confuses me. How can I produce a methane adsorption density map? I can do it with VisIt.
SimulationType MonteCarlo
NumberOfCycles 30000
NumberOfInitializationCycles 5000
PrintEvery 1000
ContinueAfterCrash no
#WriteBinaryRestartFileEvery 1000
ChargeMethod Ewald
EwaldPrecision 1e-6
Ensemble NVT
TimeStep 0.0005
Forcefield GenericMOFs
CutOffVDW 12
RemoveAtomNumberCodeFromLabel yes
Movies yes
WriteMoviesEvery 1000
RemoveAtomNumberCodeFromLabel yes
UseChargesFromCIFFile yes
Framework 0
FrameworkName HKUST-1
UnitCells 2 2 2
HeliumVoidFraction 0.39778
ExternalTemperature 298.15
ExternalPressure 1.0e+06
ComputeDensityProfile3DVTKGrid yes
WriteDensityProfile3DVTKGridEvery 1000
DensityProfile3DVTKGridPoints 150 150 150
AverageDensityOverUnitCellsVTK yes
DensityAveragingTypeVTK FullBox
Component 0 MoleculeName methane
MoleculeDefinition TraPPE
IdealGasRosenbluthWeight 1.0
TranslationProbability 1.0
RotationProbability 1.0
ReinsertionProbability 1.0
##CBMCProbability 1.0
SwapProbability 1.0
CreateNumberOfMolecules 0